1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide

C27H23Cl2N5O — CID 155806768

IUPAC1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide
SMILESCC(C)(C)c1cc(-n2c(-c3ccc(Cl)cc3)nc3cc(C(=O)Nc4ccc(Cl)cc4)ccc32)n[nH]1
InChIInChI=1S/C27H23Cl2N5O/c1-27(2,3)23-15-24(33-32-23)34-22-13-6-17(26(35)30-20-11-9-19(29)10-12-20)14-21(22)31-25(34)16-4-7-18(28)8-5-16/h4-15H,1-3H3,(H,30,35)(H,32,33)
InChIKeyKOLHGIJBUWJVJF-UHFFFAOYSA-N
MW504.42 g/mol
LogP7.27
Rot. Bonds4

About 1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide

1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide (PubChem CID 155806768) has the molecular formula C27H23Cl2N5O and a molecular weight of 504.42 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide
PubChem CID155806768
Molecular FormulaC27H23Cl2N5O
Molecular Weight504.42 g/mol
Exact Mass503.13
IUPAC Name1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide
SMILESCC(C)(C)c1cc(-n2c(-c3ccc(Cl)cc3)nc3cc(C(=O)Nc4ccc(Cl)cc4)ccc32)n[nH]1
InChIInChI=1S/C27H23Cl2N5O/c1-27(2,3)23-15-24(33-32-23)34-22-13-6-17(26(35)30-20-11-9-19(29)10-12-20)14-21(22)31-25(34)16-4-7-18(28)8-5-16/h4-15H,1-3H3,(H,30,35)(H,32,33)
InChIKeyKOLHGIJBUWJVJF-UHFFFAOYSA-N
XLogP7.27
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.42
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-1-(2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145953369
methyl 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-(4-chlorophenyl)benzimidazole-5-carboxylate
CID 54578484
1-(2-chlorophenyl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71152059
1-(4-Chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]urea
CID 2324818
7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide
CID 71454308
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-2-chloro-3-methylbenzamide
CID 137243508
N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-3-yl]-3-chloro-2-methylbenzamide
CID 137243509
2-methyl-1-phenyl-N-[3-(2H-tetrazol-5-yl)phenyl]benzimidazole-5-carboxamide
CID 25181266
4-[(1-methylpiperidin-4-yl)amino]-N-[5-(3-phenylbenzimidazol-5-yl)-1H-pyrazol-3-yl]benzamide
CID 153524717
N-[5-[3-[(3-chlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 153524734
N-[5-[3-[(2-chlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 153524736
N-[5-[3-[(4-chlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 153524801

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide (CID 155806768) is 1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide is CC(C)(C)c1cc(-n2c(-c3ccc(Cl)cc3)nc3cc(C(=O)Nc4ccc(Cl)cc4)ccc32)n[nH]1.
What is the InChIKey of 1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide?
The InChIKey is KOLHGIJBUWJVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O/c1-27(2,3)23-15-24(33-32-23)34-22-13-6-17(26(35)30-20-11-9-19(29)10-12-20)14-21(22)31-25(34)16-4-7-18(28)8-5-16/h4-15H,1-3H3,(H,30,35)(H,32,33).
What are the key properties of 1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide?
1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide has a molecular weight of 504.42 g/mol, XLogP of 7.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1H-pyrazol-3-yl)-N,2-bis(4-chlorophenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 155806768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).